2-(4-bromophenyl)hexyl methanesulfonate

C13H19BrO3S — CID 21499542

IUPAC2-(4-bromophenyl)hexyl methanesulfonate
SMILESCCCCC(COS(C)(=O)=O)c1ccc(Br)cc1
InChIInChI=1S/C13H19BrO3S/c1-3-4-5-12(10-17-18(2,15)16)11-6-8-13(14)9-7-11/h6-9,12H,3-5,10H2,1-2H3
InChIKeyMDEWNOQNXOYQPC-UHFFFAOYSA-N
MW335.26 g/mol
LogP3.70
Rot. Bonds7

About 2-(4-bromophenyl)hexyl methanesulfonate

2-(4-bromophenyl)hexyl methanesulfonate (PubChem CID 21499542) has the molecular formula C13H19BrO3S and a molecular weight of 335.26 g/mol. Its IUPAC name is 2-(4-bromophenyl)hexyl methanesulfonate.

Molecular Properties

Compound Name2-(4-bromophenyl)hexyl methanesulfonate
PubChem CID21499542
Molecular FormulaC13H19BrO3S
Molecular Weight335.26 g/mol
Exact Mass334.02
IUPAC Name2-(4-bromophenyl)hexyl methanesulfonate
SMILESCCCCC(COS(C)(=O)=O)c1ccc(Br)cc1
InChIInChI=1S/C13H19BrO3S/c1-3-4-5-12(10-17-18(2,15)16)11-6-8-13(14)9-7-11/h6-9,12H,3-5,10H2,1-2H3
InChIKeyMDEWNOQNXOYQPC-UHFFFAOYSA-N
XLogP3.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.26
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)hexyl methanesulfonate?
The IUPAC name of 2-(4-bromophenyl)hexyl methanesulfonate (CID 21499542) is 2-(4-bromophenyl)hexyl methanesulfonate.
What is the SMILES notation for 2-(4-bromophenyl)hexyl methanesulfonate?
The canonical SMILES for 2-(4-bromophenyl)hexyl methanesulfonate is CCCCC(COS(C)(=O)=O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)hexyl methanesulfonate?
The InChIKey is MDEWNOQNXOYQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO3S/c1-3-4-5-12(10-17-18(2,15)16)11-6-8-13(14)9-7-11/h6-9,12H,3-5,10H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)hexyl methanesulfonate?
2-(4-bromophenyl)hexyl methanesulfonate has a molecular weight of 335.26 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)hexyl methanesulfonate is sourced from PubChem (CID 21499542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).